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{
"id": "jvasp-48003",
"created_at": "2022-09-04T14:35:45.504509Z",
"updated_at": "2022-09-04T14:35:45.504536Z",
"structure_string": "Mn6 O10 F2\n1.0\n5.337167 -0.007901 0.036343\n1.474180 5.162892 0.010604\n2.051783 1.461057 6.419030\nMn O F\n6 10 2\ndirect\n0.348828 0.333324 0.159425 Mn\n0.642902 0.695058 0.332661 Mn\n0.357098 0.304943 0.667338 Mn\n0.651172 0.666677 0.840574 Mn\n-0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.694119 0.306949 0.997839 O\n0.305881 0.693052 0.002160 O\n0.642852 0.018221 0.670085 O\n0.566485 0.561176 0.629714 O\n0.233563 0.231968 0.963700 O\n0.433515 0.438825 0.370285 O\n0.766438 0.768033 0.036299 O\n0.109422 0.089671 0.704118 O\n0.357149 0.981779 0.329914 O\n0.890578 0.910330 0.295881 O\n0.035211 0.603580 0.676891 F\n0.964789 0.396420 0.323108 F\n",
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"formula_full": "Mn6 O10 F2",
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{
"id": "jvasp-65176",
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"updated_at": "2022-09-04T14:35:45.501652Z",
"structure_string": "Mn4 Be1 Sb1\n1.0\n0.000000 3.359285 3.359285\n3.359285 -0.000000 3.359285\n3.359285 3.359285 0.000000\nMn Be Sb\n4 1 1\ndirect\n0.121797 0.626067 0.626067 Mn\n0.626067 0.626067 0.626067 Mn\n0.626067 0.121797 0.626067 Mn\n0.626067 0.626067 0.121797 Mn\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Sb\n",
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"volume": 75.81768992156495,
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"formula_full": "Mn4 Be1 Sb1",
"formula_reduced": "Mn4BeSb",
"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-69324",
"created_at": "2022-09-04T14:35:45.500285Z",
"updated_at": "2022-09-04T14:35:45.500313Z",
"structure_string": "Ba1 Re1 Br2\n1.0\n4.268084 0.000000 0.000000\n0.000000 4.269509 0.000000\n0.000000 0.000000 6.778400\nBa Re Br\n1 1 2\ndirect\n0.500000 0.500000 0.776175 Ba\n0.000000 0.000000 0.444296 Re\n0.000000 0.000000 0.984524 Br\n0.500000 0.500000 0.295005 Br\n",
"nsites": 4,
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"elements": [
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"Re",
"Br"
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"density": 6.49778814334508,
"density_atomic": 0.03238335989126194,
"volume": 123.52022808724449,
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"formula_full": "Ba1 Re1 Br2",
"formula_reduced": "BaReBr2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-53982",
"created_at": "2022-09-04T14:35:45.493630Z",
"updated_at": "2022-09-04T14:35:45.493656Z",
"structure_string": "B4 N4\n1.0\n2.590151 -0.000000 0.000000\n-0.000000 4.296621 0.000000\n0.000000 0.000000 4.859099\nB N\n4 4\ndirect\n0.750000 0.091787 0.661427 B\n0.250000 0.591787 0.838573 B\n0.750000 0.408213 0.161427 B\n0.250000 0.908212 0.338573 B\n0.750000 0.393055 0.820108 N\n0.250000 0.606944 0.179892 N\n0.250000 0.893055 0.679892 N\n0.750000 0.106944 0.320108 N\n",
"nsites": 8,
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"elements": [
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"density": 3.0483353452649777,
"density_atomic": 0.1479388060876943,
"volume": 54.07641315732808,
"volume_molar": 4.070697147866822,
"formula_full": "B4 N4",
"formula_reduced": "BN",
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"energy_above_hull": 2.6479529166666667,
"spacegroup": 62
},
{
"id": "jvasp-67308",
"created_at": "2022-09-04T14:35:45.491119Z",
"updated_at": "2022-09-04T14:35:45.491142Z",
"structure_string": "Ca1 Zr1 Be1\n1.0\n-1.631621 1.631621 6.177014\n1.631621 -1.631621 6.177014\n1.631621 1.631621 -6.177014\nCa Zr Be\n1 1 1\ndirect\n0.355115 0.355115 0.000000 Ca\n0.625488 0.625488 0.000000 Zr\n0.019397 0.019397 0.000000 Be\n",
"nsites": 3,
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"elements": [
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"density": 3.5422035714473403,
"density_atomic": 0.04560832314555851,
"volume": 65.77746764391074,
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"formula_full": "Ca1 Zr1 Be1",
"formula_reduced": "CaZrBe",
"formula_anonymous": "ABC",
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"spacegroup": 107
},
{
"id": "jvasp-68812",
"created_at": "2022-09-04T14:35:45.488370Z",
"updated_at": "2022-09-04T14:35:45.488399Z",
"structure_string": "Mn2 Be2 Zn1\n1.0\n-1.771200 1.771200 4.810583\n1.771200 -1.771200 4.810583\n1.771200 1.771200 -4.810583\nMn Be Zn\n2 2 1\ndirect\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.605210 0.605210 0.000000 Be\n0.394789 0.394789 0.000000 Be\n0.000000 0.000000 0.000000 Zn\n",
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"density_atomic": 0.08282798453436176,
"volume": 60.36607105809409,
"volume_molar": 7.270659540800096,
"formula_full": "Mn2 Be2 Zn1",
"formula_reduced": "Mn2Be2Zn",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
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{
"id": "jvasp-86779",
"created_at": "2022-09-04T14:35:45.487687Z",
"updated_at": "2022-09-04T14:35:45.487726Z",
"structure_string": "Ni2 Sn4 Au1\n1.0\n4.181030 0.002646 8.359560\n1.976038 3.684603 8.359560\n0.004418 0.002646 9.346831\nNi Sn Au\n2 4 1\ndirect\n0.599578 0.599579 0.599577 Ni\n0.400422 0.400423 0.400422 Ni\n0.700371 0.700372 0.700370 Sn\n0.888579 0.888580 0.888577 Sn\n0.299629 0.299629 0.299628 Sn\n0.111422 0.111422 0.111421 Sn\n0.500000 0.500001 0.499999 Au\n",
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"density": 9.115896115755206,
"density_atomic": 0.048692814988807245,
"volume": 143.75837588377365,
"volume_molar": 12.367616785729632,
"formula_full": "Ni2 Sn4 Au1",
"formula_reduced": "Ni2Sn4Au",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.6502855957142858,
"spacegroup": 166
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{
"id": "jvasp-94182",
"created_at": "2022-09-04T14:35:45.487063Z",
"updated_at": "2022-09-04T14:35:45.487093Z",
"structure_string": "Mg6 Si1 Ni1\n1.0\n6.135792 0.030955 0.000000\n-3.041088 5.329228 0.000000\n0.000000 0.000000 4.624007\nMg Si Ni\n6 1 1\ndirect\n0.166099 0.852182 0.250000 Mg\n0.647818 0.333901 0.250000 Mg\n0.662679 0.837322 0.250000 Mg\n0.324766 0.642042 0.750001 Mg\n0.857958 0.175235 0.750001 Mg\n0.832268 0.667733 0.750001 Mg\n0.317441 0.182559 0.750001 Si\n0.190970 0.309030 0.250000 Ni\n",
"nsites": 8,
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"elements": [
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"density": 2.547261449984299,
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"volume": 151.63585414101624,
"volume_molar": 11.414655723750359,
"formula_full": "Mg6 Si1 Ni1",
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"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
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{
"id": "jvasp-71539",
"created_at": "2022-09-04T14:35:45.485696Z",
"updated_at": "2022-09-04T14:35:45.485718Z",
"structure_string": "K1 Ti1 Be2\n1.0\n3.192648 -0.000000 0.000000\n-0.000000 3.192648 -0.000000\n-0.000000 -0.000000 7.298615\nK Ti Be\n1 1 2\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.650211 Be\n0.000000 0.000000 0.349789 Be\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.05376720468583341,
"volume": 74.39479183216531,
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"formula_full": "K1 Ti1 Be2",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-98320",
"created_at": "2022-09-04T14:35:45.483574Z",
"updated_at": "2022-09-04T14:35:45.483590Z",
"structure_string": "Li4 H20 S4 N8 O16\n1.0\n9.974600 0.000000 0.000000\n0.000000 8.871640 0.000000\n0.000000 0.000000 5.096617\nLi H S N O\n4 20 4 8 16\ndirect\n0.671125 0.563760 0.752038 Li\n0.328875 0.436240 0.252038 Li\n0.828875 0.063760 0.252038 Li\n0.171125 0.936240 0.752038 Li\n0.969230 0.209254 0.590528 H\n0.030770 0.790746 0.090528 H\n0.530770 0.709254 0.090528 H\n0.469230 0.290746 0.590528 H\n0.951834 0.233340 0.920375 H\n0.048166 0.766660 0.420374 H\n0.548166 0.733340 0.420374 H\n0.451834 0.266660 0.920375 H\n0.842091 0.313209 0.704435 H\n0.157909 0.686791 0.204435 H\n0.342091 0.186791 0.704435 H\n0.010874 0.468924 0.551616 H\n0.989126 0.531076 0.051615 H\n0.489126 0.968924 0.051615 H\n0.510874 0.031076 0.551616 H\n0.378939 0.885346 0.249974 H\n0.621061 0.114654 0.749975 H\n0.121061 0.385346 0.749975 H\n0.878939 0.614654 0.249974 H\n0.657909 0.813209 0.204435 H\n0.157045 0.131837 0.252967 S\n0.842955 0.868163 0.752967 S\n0.342955 0.631837 0.752967 S\n0.657045 0.368163 0.252967 S\n0.523152 0.080204 0.735594 N\n0.476848 0.919796 0.235593 N\n0.976848 0.580204 0.235593 N\n0.023152 0.419796 0.735594 N\n0.441667 0.215887 0.737232 N\n0.558333 0.784113 0.237232 N\n0.058333 0.715887 0.237232 N\n0.941667 0.284113 0.737232 N\n0.302578 0.493437 0.609800 O\n0.697422 0.506563 0.109800 O\n0.225087 0.265646 0.143611 O\n0.774913 0.734354 0.643612 O\n0.274913 0.765646 0.643612 O\n0.725087 0.234354 0.143611 O\n0.007788 0.152871 0.229885 O\n0.189366 0.114624 0.538550 O\n0.492212 0.652871 0.729885 O\n0.507788 0.347129 0.229885 O\n0.802578 0.006563 0.609800 O\n0.810634 0.885376 0.038549 O\n0.310634 0.614624 0.038549 O\n0.689367 0.385376 0.538550 O\n0.992212 0.847129 0.729885 O\n0.197422 0.993437 0.109800 O\n",
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{
"id": "jvasp-72092",
"created_at": "2022-09-04T14:35:45.480337Z",
"updated_at": "2022-09-04T14:35:45.480367Z",
"structure_string": "Ti2 Be1 Tl1\n1.0\n-1.976649 1.976649 4.165156\n1.976649 -1.976649 4.165156\n1.976649 1.976649 -4.165156\nTi Be Tl\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Tl\n",
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{
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"created_at": "2022-09-04T14:35:45.477660Z",
"updated_at": "2022-09-04T14:35:45.477689Z",
"structure_string": "Ba1 Na1 Cr1\n1.0\n0.000000 4.071293 4.071293\n4.071293 0.000000 4.071293\n4.071293 4.071293 0.000000\nBa Na Cr\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n",
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}
]
}